3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-0.4401 2.6865 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 0.5879 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 1.3689 1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 0.2481 -0.6339 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 1.2957 2.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 1.7633 -0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 2.4671 1.8245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 2.7854 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 1.6103 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2459 2.6217 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 -0.5936 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 -0.1545 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 2.2876 -2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 4.0745 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 -1.5920 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 1.8489 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 -0.7867 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 -1.9448 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -3.4024 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -1.3735 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 -0.3798 -2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1772 -1.1464 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -1.5533 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 -0.5597 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9136 -3.7673 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 -1.3324 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 -0.3540 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 -2.5255 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -0.5688 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 -2.7404 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 0.8912 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2714 -1.7620 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 1.7345 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 2.5970 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -0.1095 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -1.5780 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1657 2.2636 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 1.3230 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 3.0420 -2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 4.3801 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 4.7567 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 4.2123 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 -1.7288 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 -2.2633 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 -1.2831 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 -1.7685 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9273 -4.0648 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1003 -3.5765 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9056 -1.6985 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 0.0795 -3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -2.0121 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 -0.2367 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2031 -4.8133 1.5584 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6121 -3.6364 2.7441 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -3.1431 1.5153 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0774 2.8309 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -3.3003 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2498 0.1822 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0148 -3.6692 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3210 -1.9291 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 3.0768 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 56 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 31 2 0 0 0 0
6 8 2 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 61 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
M ISO 3 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-(5,5,5-trideuteriopentanoyl)amino]butanoic acid
4.2 InChl
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1/i1D3
4.3 InChlKey
ACWBQPMHZXGDFX-MVTYLIICSA-N
4.4 Canonical SMILES
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
